4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid

C14H14N4O5S — CID 5311479

IUPAC4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKeyUYDRRQPGDSIMNU-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.74
Rot. Bonds4

About 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (PubChem CID 5311479) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
PubChem CID5311479
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKeyUYDRRQPGDSIMNU-UHFFFAOYSA-N
XLogP0.74
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-Phenyltheophylline
CID 1922
8-(p-Sulfophenyl)theophylline
CID 1908
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acid
CID 1330
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089
4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-propylcarbamoyl]-benzenesulfonyl fluoride
CID 10839674
Psb603
CID 44185871
Psb-0788
CID 44186581
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid?
The IUPAC name of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (CID 5311479) is 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid?
The canonical SMILES for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O.
What is the InChIKey of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid?
The InChIKey is UYDRRQPGDSIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23).
What are the key properties of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid?
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid has a molecular weight of 350.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid is sourced from PubChem (CID 5311479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).